PubChemLite - Schembl2973040 (C29H29F2N3O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(N1C2=C(C=C(C=C2)F)F)C3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC=C5OC

InChI

InChI=1S/C29H29F2N3O/c1-21-18-23(20-32-14-16-33(17-15-32)27-10-6-7-11-28(27)35-2)29(22-8-4-3-5-9-22)34(21)26-13-12-24(30)19-25(26)31/h3-13,18-19H,14-17,20H2,1-2H3

InChIKey

PRWCMDDXSMOYAJ-UHFFFAOYSA-N

Compound name

1-[[1-(2,4-difluorophenyl)-5-methyl-2-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	474.23515	220.4
[M+Na]+	496.21709	227.1
[M-H]-	472.22059	229.0
[M+NH4]+	491.26169	225.1
[M+K]+	512.19103	217.5
[M+H-H2O]+	456.22513	204.3
[M+HCOO]-	518.22607	233.2
[M+CH3COO]-	532.24172	226.6
[M+Na-2H]-	494.20254	214.4
[M]+	473.22732	216.4
[M]-	473.22842	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.23515

220.4

[M+Na]+

496.21709

227.1

[M-H]-

472.22059

229.0

[M+NH4]+

491.26169

225.1

[M+K]+

512.19103

217.5

[M+H-H2O]+

456.22513

204.3

[M+HCOO]-

518.22607

233.2

[M+CH3COO]-

532.24172

226.6

[M+Na-2H]-

494.20254

214.4

[M]+

473.22732

216.4

[M]-

473.22842

216.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl2973040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe